| OH与PO反应中的O原子交换机理 |
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| 引用本文： | 于海涛,李明霞,池玉娟,袁福龙,辛柏福,傅宏刚.OH与PO反应中的O原子交换机理[J].黑龙江大学自然科学学报,2002,19(4):95-98. |
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| 作者姓名： | 于海涛 李明霞 池玉娟 袁福龙 辛柏福 傅宏刚 |
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| 作者单位： | 黑龙江大学化学化工学院,黑龙江,哈尔滨,150080 |
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| 基金项目： | 国家自然科学基金，黑龙江省自然科学基金，黑龙江大学校科研和教改项目 |
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| 摘 要： | 使用UB3LYP和UMP2方法在6-311++G(3df,3pd)和6-311++G(d,p)基组水平下对OH和PO反应过程中的氧原子交换机理进行了研究.计算结果表明,由于HOPO分子的H转移势垒比HO-PO的键解离能小得多,所以在这个反应过程中氧原子能快速地交换.
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| 关 键 词： | HOPO分子 密度泛函理论 从头算 氧原子交换 |
Oxygen atom exchange mechanism in reactionof OH radical with PO |
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| Abstract.Oxygen atom exchange mechanism in reactionof OH radical with PO[J].Journal of Natural Science of Heilongjiang University,2002,19(4):95-98. |
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| Authors: | Abstract |
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| Abstract: | Oxygen atom exchange reaction mechanism between OH and PO has been investigated using UB3LYP and UMP2 methods with 6-311 + +G(3df, 3pd) and 6-31 1 + +G(d,p) basis sets. Calculated results suggest that the reaction between OH and PO should exchange oxygen atom rapidly because the barrier to isomerization is significantly less than the HO-PO bond dissociation energy of the HOPO adduct. |
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| Keywords: | HOPO radical density functional theory ab initio oxygen atom exchange |
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